tert-butyl (3R)-4-(6-ethynylpyrimidin-4-yl)-3-methylpiperazine-1-carboxylate

C16H22N4O2 — CID 126849836

IUPACtert-butyl (3R)-4-(6-ethynylpyrimidin-4-yl)-3-methylpiperazine-1-carboxylate
SMILESC#Cc1cc(N2CCN(C(=O)OC(C)(C)C)C[C@H]2C)ncn1
InChIInChI=1S/C16H22N4O2/c1-6-13-9-14(18-11-17-13)20-8-7-19(10-12(20)2)15(21)22-16(3,4)5/h1,9,11-12H,7-8,10H2,2-5H3/t12-/m1/s1
InChIKeyFXIBLUSLGNIWSR-GFCCVEGCSA-N
MW302.38 g/mol
LogP1.90
Rot. Bonds1

About tert-butyl (3R)-4-(6-ethynylpyrimidin-4-yl)-3-methylpiperazine-1-carboxylate

tert-butyl (3R)-4-(6-ethynylpyrimidin-4-yl)-3-methylpiperazine-1-carboxylate (PubChem CID 126849836) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is tert-butyl (3R)-4-(6-ethynylpyrimidin-4-yl)-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-4-(6-ethynylpyrimidin-4-yl)-3-methylpiperazine-1-carboxylate
PubChem CID126849836
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC Nametert-butyl (3R)-4-(6-ethynylpyrimidin-4-yl)-3-methylpiperazine-1-carboxylate
SMILESC#Cc1cc(N2CCN(C(=O)OC(C)(C)C)C[C@H]2C)ncn1
InChIInChI=1S/C16H22N4O2/c1-6-13-9-14(18-11-17-13)20-8-7-19(10-12(20)2)15(21)22-16(3,4)5/h1,9,11-12H,7-8,10H2,2-5H3/t12-/m1/s1
InChIKeyFXIBLUSLGNIWSR-GFCCVEGCSA-N
XLogP1.90
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3R)-4-(6-cyclopropylpyrimidin-4-yl)-3-methylpiperazine-1-carboxylate
CID 126849486
tert-butyl (3R)-3-methyl-4-(6-propan-2-ylpyrimidin-4-yl)piperazine-1-carboxylate
CID 126849469
tert-butyl (3S)-4-(6-cyclobutylpyrimidin-4-yl)-3-methylpiperazine-1-carboxylate
CID 126849511
tert-butyl (3R)-3-methyl-4-[6-(oxan-4-yl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 126850150
tert-butyl (3S)-4-[6-(furan-3-yl)pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 126849727
tert-butyl 4-(5-bromo-4-methoxy-2-pyridinyl)-3-methylpiperazine-1-carboxylate
CID 118555132
tert-butyl 4-(5-amino-4-carbamoyl-2-pyridinyl)-3-methylpiperazine-1-carboxylate
CID 175925127
tert-butyl (3S)-4-(4-ethoxy-2-pyridinyl)-3-methylpiperazine-1-carboxylate
CID 118555274
tert-butyl (3S)-3-methyl-4-pyrimidin-2-ylpiperazine-1-carboxylate
CID 95247753
tert-butyl (3S)-4-(2-amino-6-chloropyrimidin-4-yl)-3-methylpiperazine-1-carboxylate
CID 141408813
tert-butyl (3R)-4-(6-bromo-2-pyridinyl)-3-methylpiperazine-1-carboxylate
CID 86329594
tert-butyl 4-(3,5-dichlorophenyl)-3-methylpiperazine-1-carboxylate
CID 166075296

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-4-(6-ethynylpyrimidin-4-yl)-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-4-(6-ethynylpyrimidin-4-yl)-3-methylpiperazine-1-carboxylate (CID 126849836) is tert-butyl (3R)-4-(6-ethynylpyrimidin-4-yl)-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-4-(6-ethynylpyrimidin-4-yl)-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-4-(6-ethynylpyrimidin-4-yl)-3-methylpiperazine-1-carboxylate is C#Cc1cc(N2CCN(C(=O)OC(C)(C)C)C[C@H]2C)ncn1.
What is the InChIKey of tert-butyl (3R)-4-(6-ethynylpyrimidin-4-yl)-3-methylpiperazine-1-carboxylate?
The InChIKey is FXIBLUSLGNIWSR-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H22N4O2/c1-6-13-9-14(18-11-17-13)20-8-7-19(10-12(20)2)15(21)22-16(3,4)5/h1,9,11-12H,7-8,10H2,2-5H3/t12-/m1/s1.
What are the key properties of tert-butyl (3R)-4-(6-ethynylpyrimidin-4-yl)-3-methylpiperazine-1-carboxylate?
tert-butyl (3R)-4-(6-ethynylpyrimidin-4-yl)-3-methylpiperazine-1-carboxylate has a molecular weight of 302.38 g/mol, XLogP of 1.90, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-4-(6-ethynylpyrimidin-4-yl)-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 126849836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).